ZrH7

Alexandria ALEX

Alex-ID: agm078238599 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ZrH7

Alex-ID

agm078238599

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

566.58

Å³

晶胞参数 a

6.8682

晶胞参数 b

7.5308

晶胞参数 c

11.0894

α 角

84.55

β 角

83.84

γ 角

85.87

组成

元素组成（原子分数）

组成信息

化学式

ZrH7

8.00 · 12.5%

56.00 · 87.5%

能量与稳定性

凸包上方能量

0.0951

eV/atom

形成能

-0.1595

eV/atom

校正后总能量

-260.0194

原始总能量

-260.0194

电子结构

间接带隙

0.3889

直接带隙

0.4374

费米能级态密度

1.5013

总磁矩

0.0000

μB

其他信息

原型 ID

AB7_394_spg1

分解产物

Zr4H15 H2

计算时间

2025-05-29 00:26:21

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078238599).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm078238599
data_agm078238599
_cell_length_a     6.86821
_cell_length_b     7.53078
_cell_length_c     11.08943
_cell_angle_alpha  84.54787
_cell_angle_beta   83.84105
_cell_angle_gamma  85.86512
_cell_volume       566.57561
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.28630 0.65546 0.58829 1.00000
  Zr2 Zr 0.77142 0.14539 0.32974 1.00000
  Zr3 Zr 0.48200 0.81996 0.25215 1.00000
  Zr4 Zr 0.79671 0.17147 0.61786 1.00000
  Zr5 Zr 0.96277 0.81904 0.19988 1.00000
  Zr6 Zr 0.35041 0.21270 0.51968 1.00000
  Zr7 Zr 0.83805 0.63343 0.68317 1.00000
  Zr8 Zr 0.26219 0.17333 0.22303 1.00000
  H1 H 0.04434 0.80116 0.62571 1.00000
  H2 H 0.07799 0.25306 0.06321 1.00000
  H3 H 0.23466 0.68991 0.24694 1.00000
  H4 H 0.76311 0.56130 0.87777 1.00000
  H5 H 0.01453 0.57726 0.09099 1.00000
  H6 H 0.18627 0.26326 0.03473 1.00000
  H7 H 0.01227 0.66318 0.04385 1.00000
  H8 H 0.98475 0.29561 0.25849 1.00000
  H9 H 0.18273 0.74425 0.42410 1.00000
  H10 H 0.06440 0.22039 0.57334 1.00000
  H11 H 0.47671 0.71700 0.42904 1.00000
  H12 H 0.21546 0.29279 0.37491 1.00000
  H13 H 0.95925 0.02763 0.78158 1.00000
  H14 H 0.10990 0.79819 0.47042 1.00000
  H15 H 0.97494 0.12633 0.78804 1.00000
  H16 H 0.73772 0.88657 0.32395 1.00000
  H17 H 0.31568 0.87327 0.91044 1.00000
  H18 H 0.62645 0.19615 0.81481 1.00000
  H19 H 0.32492 0.07848 0.70716 1.00000
  H20 H 0.70121 0.85825 0.12264 1.00000
  H21 H 0.54553 0.07356 0.21959 1.00000
  H22 H 0.36911 0.82263 0.86012 1.00000
  H23 H 0.25985 0.93733 0.14809 1.00000
  H24 H 0.61088 0.09738 0.80912 1.00000
  H25 H 0.78880 0.77122 0.51725 1.00000
  H26 H 0.55790 0.31427 0.59682 1.00000
  H27 H 0.52947 0.64083 0.69132 1.00000
  H28 H 0.38366 0.40122 0.15113 1.00000
  H29 H 0.30314 0.39556 0.64373 1.00000
  H30 H 0.75908 0.67279 0.50880 1.00000
  H31 H 0.03403 0.56761 0.35103 1.00000
  H32 H 0.83344 0.37957 0.75503 1.00000
  H33 H 0.98428 0.89425 0.03269 1.00000
  H34 H 0.74636 0.36642 0.19294 1.00000
  H35 H 0.74719 0.90470 0.69131 1.00000
  H36 H 0.03269 0.98545 0.31429 1.00000
  H37 H 0.31539 0.17948 0.72049 1.00000
  H38 H 0.88778 0.06909 0.16362 1.00000
  H39 H 0.28982 0.49044 0.46607 1.00000
  H40 H 0.52025 0.29641 0.37525 1.00000
  H41 H 0.34189 0.00625 0.36269 1.00000
  H42 H 0.32005 0.94047 0.57870 1.00000
  H43 H 0.90257 0.03191 0.48528 1.00000
  H44 H 0.61457 0.07153 0.51082 1.00000
  H45 H 0.82425 0.29700 0.45933 1.00000
  H46 H 0.04841 0.53911 0.57540 1.00000
  H47 H 0.72567 0.65362 0.25483 1.00000
  H48 H 0.10070 0.59949 0.75214 1.00000
  H49 H 0.92416 0.56739 0.34435 1.00000
  H50 H 0.78355 0.46261 0.57770 1.00000
  H51 H 0.65416 0.31625 0.17843 1.00000
  H52 H 0.54686 0.70396 0.07780 1.00000
  H53 H 0.42817 0.22382 0.07519 1.00000
  H54 H 0.30554 0.44665 0.20240 1.00000
  H55 H 0.77765 0.66238 0.88223 1.00000
  H56 H 0.44598 0.66252 0.09809 1.00000

获取直接链接